N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde

C41H45F3N8O7 — CID 167608656

IUPACN-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCc1c(C(=O)NCCN)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)NCCNC(=O)OC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccccc21.O=CC(F)(F)F
InChIInChI=1S/C22H26N4O4.C17H18N4O2.C2HF3O/c1-13-16(19(27)23-9-10-24-21(29)30-22(2,3)4)12-25-18(13)11-15-14-7-5-6-8-17(14)26-20(15)28;1-10-13(16(22)19-7-6-18)9-20-15(10)8-12-11-4-2-3-5-14(11)21-17(12)23;3-2(4,5)1-6/h5-8,11-12,25H,9-10H2,1-4H3,(H,23,27)(H,24,29)(H,26,28);2-5,8-9,20H,6-7,18H2,1H3,(H,19,22)(H,21,23);1H/b15-11-;12-8-;
InChIKeyKSPBMWDECLZYIA-GMFBYECMSA-N
MW818.85 g/mol
LogP5.32
Rot. Bonds9

About N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde

N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 167608656) has the molecular formula C41H45F3N8O7 and a molecular weight of 818.85 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde
PubChem CID167608656
Molecular FormulaC41H45F3N8O7
Molecular Weight818.85 g/mol
Exact Mass818.34
IUPAC NameN-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCc1c(C(=O)NCCN)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)NCCNC(=O)OC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccccc21.O=CC(F)(F)F
InChIInChI=1S/C22H26N4O4.C17H18N4O2.C2HF3O/c1-13-16(19(27)23-9-10-24-21(29)30-22(2,3)4)12-25-18(13)11-15-14-7-5-6-8-17(14)26-20(15)28;1-10-13(16(22)19-7-6-18)9-20-15(10)8-12-11-4-2-3-5-14(11)21-17(12)23;3-2(4,5)1-6/h5-8,11-12,25H,9-10H2,1-4H3,(H,23,27)(H,24,29)(H,26,28);2-5,8-9,20H,6-7,18H2,1H3,(H,19,22)(H,21,23);1H/b15-11-;12-8-;
InChIKeyKSPBMWDECLZYIA-GMFBYECMSA-N
XLogP5.32
TPSA229.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.85
LogP ≤ 55.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 167608656) is N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde is Cc1c(C(=O)NCCN)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)NCCNC(=O)OC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccccc21.O=CC(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde?
The InChIKey is KSPBMWDECLZYIA-GMFBYECMSA-N. The full InChI is InChI=1S/C22H26N4O4.C17H18N4O2.C2HF3O/c1-13-16(19(27)23-9-10-24-21(29)30-22(2,3)4)12-25-18(13)11-15-14-7-5-6-8-17(14)26-20(15)28;1-10-13(16(22)19-7-6-18)9-20-15(10)8-12-11-4-2-3-5-14(11)21-17(12)23;3-2(4,5)1-6/h5-8,11-12,25H,9-10H2,1-4H3,(H,23,27)(H,24,29)(H,26,28);2-5,8-9,20H,6-7,18H2,1H3,(H,19,22)(H,21,23);1H/b15-11-;12-8-;.
What are the key properties of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde?
N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 818.85 g/mol, XLogP of 5.32, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167608656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).